MMsINC Database Search


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MMsINC code: MMs01989504

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

OC(=O)c1cc(ccc1)C(=O)N1CCNCC1

InChI:

InChI=1/C12H14N2O3/c15-11(14-6-4-13-5-7-14)9-2-1-3-10(8-9)12(16)17/h1-3,8,13H,4-7H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2554 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -1.3102	SlogP: 0.4302	Reactive groups: 0

Topological Properties
Globularity: 0.106253	Sterimol/B1: 2.54743	Sterimol/B2: 2.88859	Sterimol/B3: 4.1935
Sterimol/B4: 5.89867	Sterimol/L: 13.5368

Surface and Volume Properties
Accessible surface: 440.744	Positive charged surface: 299.63	Negative charged surface: 141.115	Volume: 219.375
Hydrophobic surface: 281.547	Hydrophilic surface: 159.197

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.